
     Program PHONON v.4.2       starts on 30May2010 at 17:19:46 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 =  20 npp =   20 ncplane =   400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      459
 


     Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        As  74.9200   tau( 2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=     2

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Electric field:
     Dielectric constant
     Born effective charges in two ways 


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      3 modes -T_2  G_15 P_4 To be done

     Representation     2      3 modes -T_2  G_15 P_4 To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     0.46s CPU time,        0.48s WALL time


     Electric Fields Calculation

      iter #   1 total cpu time :     0.9 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.133E-05

      iter #   2 total cpu time :     1.1 secs   av.it.:   9.3
      thresh= 0.115E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.651E-07

      iter #   3 total cpu time :     1.3 secs   av.it.:   9.3
      thresh= 0.255E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.640E-09

      iter #   4 total cpu time :     1.5 secs   av.it.:   9.7
      thresh= 0.253E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.311E-11

      iter #   5 total cpu time :     1.7 secs   av.it.:   9.0
      thresh= 0.176E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.154E-13

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (      13.742907558       0.000000000       0.000000000 )
          (       0.000000000      13.742907558       0.000000000 )
          (       0.000000000       0.000000000      13.742907558 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Al 
      Ex  (        1.88286        0.00000        0.00000 )
      Ey  (        0.00000        1.88286        0.00000 )
      Ez  (        0.00000        0.00000        1.88286 )
           atom      2   As 
      Ex  (       -3.23368        0.00000        0.00000 )
      Ey  (        0.00000       -3.23368        0.00000 )
      Ez  (        0.00000        0.00000       -3.23368 )


     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     1.9 secs   av.it.:   5.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.466E-06

      iter #   2 total cpu time :     2.2 secs   av.it.:   9.8
      thresh= 0.683E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.227E-07

      iter #   3 total cpu time :     2.4 secs   av.it.:   9.7
      thresh= 0.151E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.379E-10

      iter #   4 total cpu time :     2.6 secs   av.it.:   9.5
      thresh= 0.616E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.721E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :     2.8 secs   av.it.:   5.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.291E-07

      iter #   2 total cpu time :     3.0 secs   av.it.:   9.8
      thresh= 0.171E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.324E-09

      iter #   3 total cpu time :     3.2 secs   av.it.:   9.3
      thresh= 0.180E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.301E-10

      iter #   4 total cpu time :     3.4 secs   av.it.:   9.5
      thresh= 0.548E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.127E-11

      iter #   5 total cpu time :     3.7 secs   av.it.:   9.5
      thresh= 0.113E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.456E-15

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

          Dielectric constant in cartesian axis 

          (      13.742907558       0.000000000       0.000000000 )
          (       0.000000000      13.742907558       0.000000000 )
          (       0.000000000       0.000000000      13.742907558 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Al 
      Ex  (        1.88286        0.00000        0.00000 )
      Ey  (        0.00000        1.88286        0.00000 )
      Ez  (        0.00000        0.00000        1.88286 )
           atom      2   As 
      Ex  (       -3.23368        0.00000        0.00000 )
      Ey  (        0.00000       -3.23368        0.00000 )
      Ez  (        0.00000        0.00000       -3.23368 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   Al 
      Px  (        1.88300        0.00000        0.00000 )
      Py  (        0.00000        1.88300        0.00000 )
      Pz  (        0.00000        0.00000        1.88300 )
           atom      2   As 
      Px  (       -3.23813        0.00000        0.00000 )
      Py  (        0.00000       -3.23813        0.00000 )
      Pz  (        0.00000        0.00000       -3.23813 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =       0.193046 [THz] =       6.439360 [cm-1]
     omega( 2) =       0.193046 [THz] =       6.439360 [cm-1]
     omega( 3) =       0.193046 [THz] =       6.439360 [cm-1]
     omega( 4) =      11.258416 [THz] =     375.542843 [cm-1]
     omega( 5) =      11.258416 [THz] =     375.542843 [cm-1]
     omega( 6) =      11.258416 [THz] =     375.542843 [cm-1]
 **************************************************************************

     Mode symmetry, T_d (-43m)  point group:

     omega(  1 -  3) =          6.4  [cm-1]   --> T_2  G_15 P_4   I+R
     omega(  4 -  6) =        375.5  [cm-1]   --> T_2  G_15 P_4   I+R

 **************************************************************************
 
     PHONON       :     3.61s CPU time,        3.72s WALL time

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
 
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.03s CPU      0.03s WALL (       1 calls)
 
     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      1.24s CPU      1.27s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.03s CPU      0.03s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.00s CPU      0.01s WALL (       1 calls)
     phqscf       :      1.85s CPU      1.91s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      1.85s CPU      1.91s WALL (       1 calls)
     solve_linter :      1.82s CPU      1.88s WALL (       2 calls)
     drhodv       :      0.01s CPU      0.01s WALL (       2 calls)
     add_zstar_ue :      0.00s CPU      0.00s WALL (       2 calls)
 
     dynmat0      :      0.00s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :      1.85s CPU      1.91s WALL (       1 calls)
     solve_linter :      1.82s CPU      1.88s WALL (       2 calls)
 
     solve_linter :      1.82s CPU      1.88s WALL (       2 calls)
     dvqpsi_us    :      0.07s CPU      0.07s WALL (      24 calls)
     ortho        :      0.00s CPU      0.00s WALL (      90 calls)
     cgsolve      :      2.17s CPU      2.19s WALL (      90 calls)
     incdrhoscf   :      0.20s CPU      0.21s WALL (      84 calls)
     vpsifft      :      0.10s CPU      0.10s WALL (      42 calls)
     dv_of_drho   :      0.05s CPU      0.06s WALL (      42 calls)
     mix_pot      :      0.02s CPU      0.06s WALL (      14 calls)
     psymdvscf    :      0.20s CPU      0.20s WALL (       9 calls)
 
     dvqpsi_us    :      0.07s CPU      0.07s WALL (      24 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      24 calls)
 
     cgsolve      :      2.17s CPU      2.19s WALL (      90 calls)
     ch_psi       :      2.14s CPU      2.15s WALL (     984 calls)
 
     ch_psi       :      2.14s CPU      2.15s WALL (     984 calls)
     h_psiq       :      2.05s CPU      2.06s WALL (     984 calls)
     last         :      0.07s CPU      0.08s WALL (     984 calls)
 
     h_psiq       :      2.05s CPU      2.06s WALL (     984 calls)
     firstfft     :      0.95s CPU      0.97s WALL (    3476 calls)
     secondfft    :      0.93s CPU      0.92s WALL (    3476 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (     984 calls)
 
     incdrhoscf   :      0.20s CPU      0.21s WALL (      84 calls)
 
 
      General routines
     calbec       :      0.06s CPU      0.06s WALL (    2042 calls)
     cft3s        :      2.23s CPU      2.24s WALL (    8510 calls)
     davcio       :      0.00s CPU      0.04s WALL (     460 calls)
     write_rec    :      0.12s CPU      0.14s WALL (      16 calls)
 
